VJN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | S1 | sing | 1.75Å | 1.71Å | Aromatic |
| C10 | C11 | doub | 1.32Å | 1.37Å | Aromatic |
| S1 | C9 | sing | 1.76Å | 1.74Å | Aromatic |
| C11 | C12 | sing | 1.45Å | 1.45Å | Aromatic |
| C9 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | N1 | sing | 1.39Å | 1.36Å | |
| C12 | C13 | sing | 1.48Å | 1.43Å | |
| N1 | C8 | sing | 1.34Å | 1.38Å | |
| C13 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C7 | sing | 1.41Å | 1.42Å | Aromatic |
| C14 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.47Å | 1.46Å | |
| C8 | O2 | doub | 1.22Å | 1.22Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C7 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C2 | O1 | sing | 1.43Å | 1.45Å | |
| C4 | O1 | sing | 1.36Å | 1.37Å | |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.37Å | 1.36Å | Aromatic |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C10 | C11 | 113.8° | 111.0° |
| C10 | S1 | C9 | 90.1° | 92.1° |
| S1 | C10 | H5 | 123.1° | 124.5° |
| C10 | C11 | C12 | 112.8° | 114.8° |
| C10 | C11 | H4 | 123.6° | 122.6° |
| C11 | C10 | H5 | 123.1° | 124.5° |
| S1 | C9 | C12 | 113.9° | 109.6° |
| S1 | C9 | N1 | 124.4° | 129.2° |
| C11 | C12 | C9 | 109.4° | 112.4° |
| C11 | C12 | C13 | 130.7° | 129.0° |
| C12 | C11 | H4 | 123.6° | 122.5° |
| C12 | C9 | N1 | 121.6° | 121.1° |
| C9 | C12 | C13 | 120.0° | 118.6° |
| C9 | N1 | C8 | 122.1° | 123.0° |
| C9 | N1 | H6 | 118.9° | 118.5° |
| C12 | C13 | C14 | 122.9° | 121.0° |
| C12 | C13 | C7 | 118.1° | 119.0° |
| N1 | C8 | C7 | 118.5° | 119.8° |
| N1 | C8 | O2 | 119.0° | 120.1° |
| C8 | N1 | H6 | 119.0° | 118.5° |
| C14 | C13 | C7 | 119.0° | 119.9° |
| C13 | C14 | C4 | 119.7° | 119.2° |
| C13 | C14 | H1 | 120.1° | 120.4° |
| C13 | C7 | C8 | 119.7° | 118.5° |
| C13 | C7 | C6 | 119.7° | 119.8° |
| C14 | C4 | O1 | 123.9° | 119.7° |
| C14 | C4 | C5 | 120.9° | 120.6° |
| C4 | C14 | H1 | 120.2° | 120.3° |
| C7 | C8 | O2 | 122.5° | 120.1° |
| C8 | C7 | C6 | 120.6° | 121.7° |
| C3 | C2 | C1 | 113.7° | 109.4° |
| C3 | C2 | O1 | 108.3° | 109.4° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C2 | C3 | H8 | 109.5° | 109.4° |
| C2 | C3 | H9 | 109.5° | 109.5° |
| C3 | C2 | H13 | 109.2° | 109.5° |
| C7 | C6 | C5 | 120.4° | 119.7° |
| C7 | C6 | H3 | 119.8° | 120.2° |
| C1 | C2 | O1 | 106.3° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.4° | 109.5° |
| C1 | C2 | H13 | 109.3° | 109.5° |
| C2 | O1 | C4 | 121.4° | 117.0° |
| O1 | C2 | H13 | 110.0° | 109.5° |
| O1 | C4 | C5 | 115.2° | 119.7° |
| C4 | C5 | C6 | 120.3° | 120.8° |
| C4 | C5 | H2 | 119.9° | 119.6° |
| C6 | C5 | H2 | 119.8° | 119.6° |
| C5 | C6 | H3 | 119.8° | 120.1° |
| H7 | C3 | H8 | 109.5° | 109.4° |
| H7 | C3 | H9 | 109.5° | 109.5° |
| H8 | C3 | H9 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.4° | 109.5° |
| H10 | C1 | H12 | 109.5° | 109.4° |
| H11 | C1 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C10 | C11 | H5 | 180.0° | 179.3° |
| S1 | C10 | C11 | C12 | 2.2° | 1.2° |
| C10 | S1 | C9 | C12 | 0.7° | 0.0° |
| C10 | S1 | C9 | N1 | 177.8° | 179.3° |
| S1 | C10 | C11 | H4 | 177.9° | 180.0° |
| C11 | C10 | S1 | C9 | 1.6° | 0.7° |
| C10 | C11 | C12 | H4 | 180.0° | 178.8° |
| C10 | C11 | C12 | C9 | 1.6° | 1.2° |
| C10 | C11 | C12 | C13 | 177.8° | 179.5° |
| S1 | C9 | C12 | C11 | 0.3° | 0.6° |
| S1 | C9 | C12 | N1 | 178.5° | 179.4° |
| S1 | C9 | C12 | C13 | 179.1° | 180.0° |
| S1 | C9 | N1 | C8 | 179.3° | 179.7° |
| C9 | S1 | C10 | H5 | 178.3° | 180.0° |
| S1 | C9 | N1 | H6 | 0.7° | 0.8° |
| C11 | C12 | C9 | C13 | 179.4° | 179.4° |
| C11 | C12 | C9 | N1 | 178.9° | 180.0° |
| C11 | C12 | C13 | C14 | 0.4° | 0.3° |
| C11 | C12 | C13 | C7 | 178.3° | 179.6° |
| C12 | C11 | C10 | H5 | 177.8° | 179.5° |
| C12 | C9 | N1 | C8 | 1.0° | 0.4° |
| C9 | C12 | C13 | C14 | 179.7° | 179.6° |
| C9 | C12 | C13 | C7 | 1.0° | 0.4° |
| C9 | C12 | C11 | H4 | 178.5° | 180.0° |
| C12 | C9 | N1 | H6 | 179.1° | 180.0° |
| N1 | C9 | C12 | C13 | 0.5° | 0.6° |
| C9 | N1 | C8 | H6 | 180.0° | 179.6° |
| C9 | N1 | C8 | C7 | 1.7° | 0.1° |
| C9 | N1 | C8 | O2 | 178.6° | 180.0° |
| C12 | C13 | C14 | C7 | 178.7° | 179.9° |
| C12 | C13 | C14 | C4 | 179.9° | 179.9° |
| C12 | C13 | C7 | C8 | 1.8° | 0.1° |
| C12 | C13 | C7 | C6 | 179.9° | 179.8° |
| C12 | C13 | C14 | H1 | 0.1° | 0.0° |
| C13 | C12 | C11 | H4 | 2.2° | 0.7° |
| N1 | C8 | C7 | C13 | 2.1° | 0.3° |
| N1 | C8 | C7 | O2 | 179.6° | 180.0° |
| N1 | C8 | C7 | C6 | 179.5° | 180.0° |
| C13 | C14 | C4 | H1 | 180.0° | 179.9° |
| C14 | C13 | C7 | C8 | 179.5° | 180.0° |
| C14 | C13 | C7 | C6 | 1.1° | 0.3° |
| C13 | C14 | C4 | O1 | 179.1° | 180.0° |
| C13 | C14 | C4 | C5 | 1.3° | 0.3° |
| C7 | C13 | C14 | C4 | 1.2° | 0.0° |
| C13 | C7 | C8 | C6 | 178.3° | 179.7° |
| C13 | C7 | C8 | O2 | 178.2° | 179.7° |
| C13 | C7 | C6 | C5 | 1.2° | 0.3° |
| C7 | C13 | C14 | H1 | 178.8° | 179.9° |
| C13 | C7 | C6 | H3 | 178.8° | 179.7° |
| C14 | C4 | O1 | C2 | 7.7° | 5.1° |
| C14 | C4 | O1 | C5 | 177.9° | 179.7° |
| C14 | C4 | C5 | C6 | 1.4° | 0.3° |
| C14 | C4 | C5 | H2 | 178.7° | 179.7° |
| C8 | C7 | C6 | C5 | 179.5° | 179.9° |
| C8 | C7 | C6 | H3 | 0.4° | 0.0° |
| C7 | C8 | N1 | H6 | 178.3° | 179.5° |
| O2 | C8 | C7 | C6 | 0.1° | 0.0° |
| O2 | C8 | N1 | H6 | 1.4° | 0.5° |
| C3 | C2 | C1 | O1 | 119.1° | 119.9° |
| C3 | C2 | C1 | H13 | 122.2° | 120.0° |
| C3 | C2 | O1 | H13 | 119.2° | 120.0° |
| C3 | C2 | O1 | C4 | 79.0° | 84.7° |
| C2 | C3 | H7 | H8 | 120.0° | 119.9° |
| C2 | C3 | H7 | H9 | 120.0° | 120.1° |
| C2 | C3 | H8 | H9 | 120.0° | 120.0° |
| C3 | C2 | C1 | H10 | 180.0° | 60.0° |
| C3 | C2 | C1 | H11 | 60.0° | 180.0° |
| C3 | C2 | C1 | H12 | 60.0° | 60.0° |
| C7 | C6 | C5 | C4 | 1.3° | 0.0° |
| C7 | C6 | C5 | H3 | 180.0° | 179.9° |
| C7 | C6 | C5 | H2 | 178.7° | 180.0° |
| C1 | C2 | O1 | H13 | 118.2° | 120.0° |
| C1 | C2 | O1 | C4 | 158.4° | 155.4° |
| C1 | C2 | C3 | H7 | 180.0° | 60.0° |
| C1 | C2 | C3 | H8 | 60.0° | 180.0° |
| C1 | C2 | C3 | H9 | 60.0° | 60.0° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C2 | O1 | C4 | C5 | 174.4° | 174.6° |
| O1 | C2 | C3 | H7 | 62.1° | 180.0° |
| O1 | C2 | C3 | H8 | 58.0° | 60.1° |
| O1 | C2 | C3 | H9 | 177.9° | 60.0° |
| O1 | C2 | C1 | H10 | 61.0° | 60.0° |
| O1 | C2 | C1 | H11 | 179.1° | 60.0° |
| O1 | C2 | C1 | H12 | 59.1° | 179.9° |
| O1 | C4 | C5 | C6 | 179.4° | 180.0° |
| O1 | C4 | C14 | H1 | 0.9° | 0.1° |
| O1 | C4 | C5 | H2 | 0.7° | 0.0° |
| C4 | O1 | C2 | H13 | 40.2° | 35.4° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C5 | C4 | C14 | H1 | 178.7° | 179.8° |
| C4 | C5 | C6 | H3 | 178.7° | 179.9° |
| H2 | C5 | C6 | H3 | 1.3° | 0.1° |
| H4 | C11 | C10 | H5 | 2.1° | 0.7° |
| H7 | C3 | H8 | H9 | 120.0° | 120.0° |
| H7 | C3 | C2 | H13 | 57.7° | 59.9° |
| H8 | C3 | C2 | H13 | 177.7° | 60.0° |
| H9 | C3 | C2 | H13 | 62.3° | 180.0° |
| H10 | C1 | H11 | H12 | 120.0° | 119.9° |
| H10 | C1 | C2 | H13 | 57.7° | 180.0° |
| H11 | C1 | C2 | H13 | 62.2° | 60.0° |
| H12 | C1 | C2 | H13 | 177.8° | 60.0° |
